3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

C12H14BrN3O — CID 63998059

IUPAC3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2C)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-8-9(7-15-16-8)6-14-10-3-4-12(17-2)11(13)5-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyWHRSMDIXHGDFNL-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.10
Rot. Bonds4

About 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 63998059) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID63998059
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2C)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-8-9(7-15-16-8)6-14-10-3-4-12(17-2)11(13)5-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyWHRSMDIXHGDFNL-UHFFFAOYSA-N
XLogP3.10
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
5-bromo-6-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 139018915
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
N-[4-methoxy-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]acetamide
CID 43715781
4-(2-methoxyethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43734233
2-ethoxy-4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63675675
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002244
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 43663707
5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine
CID 80739081

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 63998059) is 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is COc1ccc(NCc2cn[nH]c2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is WHRSMDIXHGDFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-9(7-15-16-8)6-14-10-3-4-12(17-2)11(13)5-10/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 296.17 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 63998059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).